2-[(3-fluorophenyl)methylsulfonyl]ethanimidamide

C9H11FN2O2S — CID 46779091

IUPAC2-[(3-fluorophenyl)methylsulfonyl]ethanimidamide
SMILES[H]/N=C(\N)CS(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C9H11FN2O2S/c10-8-3-1-2-7(4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H3,11,12)
InChIKeyNJMCLBORRKMAOJ-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.68
Rot. Bonds4

About 2-[(3-fluorophenyl)methylsulfonyl]ethanimidamide

2-[(3-fluorophenyl)methylsulfonyl]ethanimidamide (PubChem CID 46779091) has the molecular formula C9H11FN2O2S and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfonyl]ethanimidamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfonyl]ethanimidamide
PubChem CID46779091
Molecular FormulaC9H11FN2O2S
Molecular Weight230.26 g/mol
Exact Mass230.05
IUPAC Name2-[(3-fluorophenyl)methylsulfonyl]ethanimidamide
SMILES[H]/N=C(\N)CS(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C9H11FN2O2S/c10-8-3-1-2-7(4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H3,11,12)
InChIKeyNJMCLBORRKMAOJ-UHFFFAOYSA-N
XLogP0.68
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-Fluorobenzylsulphonyl)acetamidoxime
CID 9580386
CID 5702875
CID 5702875
2-[(4-fluorophenyl)methylsulfonyl]-N'-hydroxyethanimidamide
CID 2737285
2-[[(4-Fluorophenyl)methyl]sulfonyl]ethanethioamide
CID 2781866
N'-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanimidamide
CID 2743769
N'-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanimidamide
CID 9580840
Amidinophenylmethylsulfonyl fluoride
CID 53940806
1-Benzylsulfonyl-3,3-difluoro-2-hydrazono-propane
CID 129745793
4-Fluorobenzylsulfonylacetonitrile
CID 2737286
1-{[(4-Fluorophenyl)methyl]sulfonyl}eth-2-ylamine
CID 33780181
3-[(4-Fluorophenyl)methylsulfonyl]propan-1-amine
CID 58684547
2-((3-Fluorobenzyl)sulfonyl)ethanamine
CID 79015581

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfonyl]ethanimidamide?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfonyl]ethanimidamide (CID 46779091) is 2-[(3-fluorophenyl)methylsulfonyl]ethanimidamide.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfonyl]ethanimidamide?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfonyl]ethanimidamide is [H]/N=C(\N)CS(=O)(=O)Cc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfonyl]ethanimidamide?
The InChIKey is NJMCLBORRKMAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2S/c10-8-3-1-2-7(4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H3,11,12).
What are the key properties of 2-[(3-fluorophenyl)methylsulfonyl]ethanimidamide?
2-[(3-fluorophenyl)methylsulfonyl]ethanimidamide has a molecular weight of 230.26 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfonyl]ethanimidamide is sourced from PubChem (CID 46779091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).